2,3,5-Trifluorobenzoic acid

C7H3F3O2CAS 654-87-5176.09 g/mol

Open in Covalent MOL file
OHOFFF
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H3F3O2
Molar mass
176.09 g/mol
Exact mass
176.0085 Da
logP
1.80Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
654-87-5
SMILES
C1=C(C=C(C(=C1C(=O)O)F)F)F
InChIKey
CPZROMDDCPPFOO-UHFFFAOYSA-N
InChI
InChI=1S/C7H3F3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2,3,5-Trifluorobenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3,4,5-Tetrafluorobenzoic acid1201-31-668 % similar 3,5-Difluoro-2-methylbenzoic acid1003710-06-265 % similar 2-Amino-3,5-difluorobenzoic acid126674-78-065 % similar 2-Bromo-3,5-difluorobenzoic acid651027-01-965 % similar 5-Bromo-2,3-difluorobenzoic acid887585-64-065 % similar 3-Hydroxy-2,4,5-trifluorobenzoic acid116751-24-762 % similar 2,4-Difluorobenzoic acid1583-58-061 % similar 2,5-Difluorobenzoic acid2991-28-861 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4,5-Trifluorobenzoic acid121602-93-5 2,3,6-Trifluorobenzoic acid2358-29-4 2,4,6-Trifluorobenzoic acid28314-80-9 2,4,5-Trifluorobenzoic acid446-17-3 2,3,4-Trifluorobenzoic acid61079-72-9 2,2,5-Trifluoro-1,3-benzodioxole656-43-9

Elsewhere

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